GENERAL INFO

Title: Monoterpenes-21-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193081
Program: Gaussian 16 ES64L-G16RevA.03
Author: Pahima, Efrat
Formula: C10H16
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP RCCSD RMP4SDTQ RMP2-Full RHF G4
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

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Energies

Energy Value Units
SCF Done: -390.697906567 Eh
Zero-point correction 0.234448 Eh
Thermal correction to Energy 0.244960 Eh
Thermal correction to Enthalpy 0.245904 Eh
Thermal correction to Gibbs Free Energy 0.199609 Eh
Sum of electronic and zero-point Energies -390.463459 Eh
Sum of electronic and thermal Energies -390.452947 Eh
Sum of electronic and thermal Enthalpies -390.452003 Eh
Sum of electronic and thermal Free Energies -390.498298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0888 -0.0917 -0.1410 0.1902

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7053 -61.6264 -63.0456 -0.5629 0.4695 0.4483

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Energies

Energy Value Units
SCF Done: -390.697906567 Eh
Zero-point correction 0.234448 Eh
Thermal correction to Energy 0.244960 Eh
Thermal correction to Enthalpy 0.245904 Eh
Thermal correction to Gibbs Free Energy 0.199609 Eh
Sum of electronic and zero-point Energies -390.463459 Eh
Sum of electronic and thermal Energies -390.452947 Eh
Sum of electronic and thermal Enthalpies -390.452003 Eh
Sum of electronic and thermal Free Energies -390.498298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0888 -0.0917 -0.1410 0.1902

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7053 -61.6264 -63.0456 -0.5630 0.4695 0.4483

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Energies

Energy Value Units
SCF Done: -387.958634823 Eh

alpha-alpha T2 = 0.5696977082e-01 E2 = -0.1627482918e+00
alpha-beta T2 = 0.3336654567e+00 E2 = -0.9774239160e+00
beta-beta T2 = 0.5696977082e-01 E2 = -0.1627482918e+00
ANorm 0.1203164577e+01
E2 -0.1302920500e+01
EUMP2 -0.38926155532294e+03
Energy Value Units
HF -387.9586348 Eh
MP2 -389.2615553 Eh
MP3 -389.3373002 Eh
MP4D -389.3698088 Eh
MP4DQ -389.3433876 Eh
MP4SDTQ -389.4048994 Eh
MP4SDQ -389.3545574 Eh
CCSD -389.3560726 Eh
CCSD(T) -389.406644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0937 -0.0802 -0.1459 0.1911

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5779 -62.6348 -64.2817 -0.5155 0.8432 0.6097

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Energies

Energy Value Units
SCF Done: -387.963932676 Eh

alpha-alpha T2 = 0.5871879897e-01 E2 = -0.1651416993e+00
alpha-beta T2 = 0.3390272572e+00 E2 = -0.9863672881e+00
beta-beta T2 = 0.5871879897e-01 E2 = -0.1651416993e+00
ANorm 0.1206840857e+01
E2 -0.1316650687e+01
EUMP2 -0.38928058336285e+03
Energy Value Units
HF -387.9639327 Eh
MP2 -389.2805834 Eh
MP3 -389.3550152 Eh
MP4D -389.388033 Eh
MP4DQ -389.3607514 Eh
MP4SDQ -389.3727447 Eh
MP4SDTQ -389.4254302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0438 -0.1151 -0.1140 0.1678

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5778 -63.3858 -65.1309 -0.6334 0.8622 0.6658

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Energies

Energy Value Units
SCF Done: -388.003955118 Eh

alpha-alpha T2 = 0.6559331921e-01 E2 = -0.1898968863e+00
alpha-beta T2 = 0.3864032254e+00 E2 = -0.1219130665e+01
beta-beta T2 = 0.6559331921e-01 E2 = -0.1898968863e+00
ANorm 0.1231904974e+01
E2 -0.1598924437e+01
EUMP2 -0.38960287955477e+03
Energy Value Units
HF -388.0039551 Eh
MP2 -389.6028796 Eh
MP3 -389.687168 Eh
MP4D -389.7237072 Eh
MP4DQ -389.6829121 Eh
MP4SDQ -389.6936478 Eh
MP4SDTQ -389.7648879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0991 -0.0935 -0.1347 0.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3151 -62.1764 -63.8113 -0.5453 0.6830 0.5769

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Energies

Energy Value Units
SCF Done: -388.079521432 Eh

alpha-alpha T2 = 0.6985162612e-01 E2 = -0.2200477549e+00
alpha-beta T2 = 0.4122179300e+00 E2 = -0.1677629554e+01
beta-beta T2 = 0.6985162612e-01 E2 = -0.2200477549e+00
ANorm 0.1245761286e+01
E2 -0.2117725063e+01
EUMP2 -0.39019724649570e+03
Energy Value Units
HF -388.0795214 Eh
MP2 -390.1972465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0348 -0.1302 -0.1112 0.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1407 -62.8313 -64.6241 -0.6762 0.7733 0.6498

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Energies

Energy Value Units
SCF Done: -388.109631732 Eh

Energy Value Units
HF -388.1096317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0358 -0.1285 -0.1133 0.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1493 -62.8523 -64.5721 -0.6619 0.7558 0.6319

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Energies

Energy Value Units
SCF Done: -388.115619843 Eh

Energy Value Units
HF -388.1156198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0351 -0.1277 -0.1140 0.1747

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1488 -62.8352 -64.5584 -0.6636 0.7530 0.6318

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